2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C12H19N3S — CID 19369231

IUPAC2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESNCC(c1cccs1)C1CCCCC(N)=N1
InChIInChI=1S/C12H19N3S/c13-8-9(11-5-3-7-16-11)10-4-1-2-6-12(14)15-10/h3,5,7,9-10H,1-2,4,6,8,13H2,(H2,14,15)
InChIKeyULYNOSMBSNDARK-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.09
Rot. Bonds3

About 2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 19369231) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID19369231
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESNCC(c1cccs1)C1CCCCC(N)=N1
InChIInChI=1S/C12H19N3S/c13-8-9(11-5-3-7-16-11)10-4-1-2-6-12(14)15-10/h3,5,7,9-10H,1-2,4,6,8,13H2,(H2,14,15)
InChIKeyULYNOSMBSNDARK-UHFFFAOYSA-N
XLogP2.09
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 19369231) is 2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is NCC(c1cccs1)C1CCCCC(N)=N1.
What is the InChIKey of 2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is ULYNOSMBSNDARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c13-8-9(11-5-3-7-16-11)10-4-1-2-6-12(14)15-10/h3,5,7,9-10H,1-2,4,6,8,13H2,(H2,14,15).
What are the key properties of 2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 237.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1-thiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 19369231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).